1-chlorohex-4-en-2-yl acetate

C8H13ClO2 — CID 88596058

IUPAC1-chlorohex-4-en-2-yl acetate
SMILESCC=CCC(CCl)OC(C)=O
InChIInChI=1S/C8H13ClO2/c1-3-4-5-8(6-9)11-7(2)10/h3-4,8H,5-6H2,1-2H3
InChIKeyVMKLQBKNZOQADR-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds4

About 1-chlorohex-4-en-2-yl acetate

1-chlorohex-4-en-2-yl acetate (PubChem CID 88596058) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is 1-chlorohex-4-en-2-yl acetate.

Molecular Properties

Compound Name1-chlorohex-4-en-2-yl acetate
PubChem CID88596058
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name1-chlorohex-4-en-2-yl acetate
SMILESCC=CCC(CCl)OC(C)=O
InChIInChI=1S/C8H13ClO2/c1-3-4-5-8(6-9)11-7(2)10/h3-4,8H,5-6H2,1-2H3
InChIKeyVMKLQBKNZOQADR-UHFFFAOYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chlorohex-4-en-2-yl acetate?
The IUPAC name of 1-chlorohex-4-en-2-yl acetate (CID 88596058) is 1-chlorohex-4-en-2-yl acetate.
What is the SMILES notation for 1-chlorohex-4-en-2-yl acetate?
The canonical SMILES for 1-chlorohex-4-en-2-yl acetate is CC=CCC(CCl)OC(C)=O.
What is the InChIKey of 1-chlorohex-4-en-2-yl acetate?
The InChIKey is VMKLQBKNZOQADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-3-4-5-8(6-9)11-7(2)10/h3-4,8H,5-6H2,1-2H3.
What are the key properties of 1-chlorohex-4-en-2-yl acetate?
1-chlorohex-4-en-2-yl acetate has a molecular weight of 176.64 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohex-4-en-2-yl acetate is sourced from PubChem (CID 88596058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).